CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
163,937,221 | C.C=c1c2ccccc2n2c3ccccc3c(=O)c3cc(C#N)cc1c32.N#Cc1cc(C(=O)O)c(N(c2ccccc2)c2ccccc2)c(C(=O)O)c1 |
159,543,340 | c1ccc(N(c2ccccc2)c2ccc3c(c2)-c2cc(N(c4ccccc4)c4ccccc4)ccc2C3(c2ccccc2)c2ccc3c(c2)sc2ccccc23)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)-c2cc(N(c4ccccc4)c4ccccc4)ccc2C3(c2ccccc2)c2ccc3sc4ccccc4c3c2)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)-c2cc(N(c4ccccc4)c4ccccc4)ccc2C3(c2ccccc2)c2cccc3sc4ccccc4c23)cc1 |
3,055,463 | OCCN1CCN(CCCCOc2ccccc2C=Cc2ccccc2)CC1 |
50,803,680 | CCc1nn2c(=O)cc(CN(Cc3ccc(C)cc3)CC(C)C)nc2s1 |
153,289,139 | CCOC(=O)CC(N[S+]([O-])C(C)(C)C)C1C2CC(O[Si](c3ccccc3)c3ccc(C(C)(C)C)cc3)CC21 |
26,340,030 | Cn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCc1ccc(F)cc1 |
52,524,905 | COc1ccc(O[C@@H](C)C(=O)Nc2cccc(N3C(=O)NC[C@H]3C)c2)cc1 |
56,690,579 | N#Cc1sc2ncc(-c3ccccc3)c(Cc3ccccc3)c2c1N |
141,419,900 | O=C(Cl)CN1CCN(c2ccc(Br)cc2)CC1 |
95,285,586 | C[C@H](CNC(=O)c1ccc(CN(C)C)cc1)N1CCCC1 |
86,275,979 | CC1(COc2cc(-c3noc(C(C)(C)C)n3)ncc2C2CC2)COC1 |
144,494,364 | CC(C)(C)OCC(NC(=O)C(COC(C)(C)C)NC(=O)C(COC(C)(C)C)NC(=O)C(COC(C)(C)C)NC(=O)OCC1C2=C(C=CCC2)c2ccccc21)C(=O)O |
168,870,007 | COc1c([N+](=O)[O-])ccc(F)c1N=S1(=O)CCCC1 |
118,195,645 | O=C(NCc1ccnc(Cl)c1)[N+]1(C/C=C/c2ccc(C(F)(F)F)cn2)CC2(CCNCC2)c2cc(C(F)(F)F)ccc21 |
70,225,034 | CCCN1CCC[C@@H]2Cc3c(ccc(O)c3O)CC21 |
164,518,715 | CCC(C)OC(=O)NC1CCC(c2cc(NC(=O)Cc3ccno3)n[nH]2)C1 |
89,472,324 | Cc1ccc(-c2csc(-c3ccc(-c4ccccc4NO)c(C(=O)O)c3)n2)c(C)c1 |
22,808,071 | Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccc(O)cc4)[C@@H]3SC2)s1 |
100,033,261 | O=C(N[C@H](c1ccccn1)C1CC(O)C1)c1ccc(SCCO)cc1 |
89,830,636 | C=C(C)C(=O)OC(CC)CC(=O)OCCS(=O)(=O)C(S(C)(=O)=O)S(=O)(=O)C(F)(F)F |
135,978,144 | C#CCn1c(O)c(C#N)c(C)c(/N=N/c2cc([N+](=O)[O-])cc(NC(C)=O)c2O)c1=O |
58,277,800 | O=C(c1ccc2c(c1)CCN(C1CCC1)CC2)N1CCOCC1 |
87,472,091 | Cc1ccc(Cc2nsc(N3CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC3C)n2)cc1 |
160,393,113 | CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)O.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)O.C[C@@H](N)c1cccc2ccccc12.c1ccc(NC2CCCCC2)cc1 |
165,145,425 | COCC1(CO)C(=O)C2(C(C)(C)C)CCN1CC2 |
6,466,480 | CCc1nnc(SCC(=O)Nc2ccccc2F)n1CC |
69,953,887 | CC[C@]1(N[C@H]2COC(C)(C)OC[C@@H]2O)C=CC=CC1 |
122,155,972 | Cc1ccc(CNC(=O)c2nnc(Cn3cnc(C)c3C)s2)cc1 |
88,236,178 | Cc1ccc(CCc2ccc(C)c3c2C=[C-][C@@H]3C)c2c1[C@H](C)[C-]=C2.[Cl-].[Cl-].[Zr+4] |
97,304,232 | Cc1cccc([C@@H](CC(=O)C[C@@H](c2cccc(C)c2)C2CCCCC2)C2CCCCC2)c1 |
36,982,610 | Cc1ccccc1OCc1nnc(S[C@H](C)c2nc(-c3ccco3)no2)n1-c1ccccc1 |
141,325,896 | COc1ccc2c(c1)[n+]([O-])c(C(OC)OC)c[n+]2[O-] |
51,593,924 | CC[C@@H](C(=O)N1CCC[C@H](c2noc(-c3ccccn3)n2)C1)c1ccccc1 |
3,188,265 | Cc1nc2ccc(NC(=O)C(C)(C)C)cc2c(=O)n1Cc1ccc(-c2cccc(Cl)c2)cc1 |
1,015,507 | Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc1C |
54,402,617 | Cc1ccc(C(=S)C=Cc2cc(I)c(I)c(I)c2)cc1 |
157,043,065 | Nc1cccc(C(=O)Nc2cccc(Oc3ccncc3)c2)c1 |
97,159,916 | CSC[C@@H](C)N(C)Cc1ccc(NC(C)=O)cc1 |
143,287,033 | CCC1(CSCC2=CCC3/C(=C/C=C4/CCC[C@H](O)C4)CCCC23C)CO1.OCCO |
93,140,398 | COC(=O)c1[nH]c(C)c(C(=O)CN(C[C@@H]2CCCO2)C(=O)c2ccco2)c1C |
58,239,162 | CNC(=O)c1cn2cc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)ccc2n1 |
129,539,011 | N#CCCCS(=O)(=O)N1CCC(=O)C[C@@H]1C1CC1 |
26,841,283 | CSc1cccc(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)c1 |
123,505,411 | O=C(NO)c1ccc2c(c1)CCN2C(=O)C(=Cc1ccc(F)cc1)c1ccccc1 |
22,473,479 | COC(=O)c1cccc(C2NC(=O)NC(C)=C2C#N)c1 |
135,213,083 | Cc1cc(F)ccc1-c1ccc(C2[C@@H](CO)N3CCCCN(S(=O)(=O)c4ccccc4C)C[C@@H]23)cc1 |
155,327,079 | C1=C(C2=NC(c3ccccc3)NC(c3ccccc3)=N2)c2c(sc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5ccccc45)cc23)CC1 |
67,305,173 | Cc1nc(C(O[Si](C)C)C(C)(C)C)cn1-c1ccc(F)cc1 |
142,280,634 | Cc1cc(C#N)ccc1-c1cccc2c3ccccc3n(-c3cccc4c3C(=O)N(C)C4=O)c12 |
89,280,502 | CCCCCC1COC(C(F)(F)Oc2ccc(C(F)(F)OC3CCC(c4cc(F)c(S(F)(F)(F)(F)F)c(F)c4)CC3)cc2)OC1 |
1,139,378 | CCN(C(=O)c1cc2c(C)nn(-c3ccccc3)c2s1)c1nc(-c2ccccc2)cs1 |
162,274,640 | C1CCCC1.C1CCCC1.CP(C)C1CCCC1P(c1ccccc1)c1ccccc1.[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].c1ccc(P(c2ccccc2)C2CCCC2P(C2CCCCC2)C2CCCCC2)cc1 |
143,366,356 | CC.CCC1(/C=C/c2ccc(C(CC)(CC)c3cc(C)c(-c4ccc(CC(=O)O)c(F)c4)c(C)c3)cc2C)CO1 |
21,323,457 | CCOc1nnc2n1C=Cc1cc(OC)c(OC)cc1C2 |
67,008,780 | COC(=O)C(C)(C)C(N[S+]([O-])C(C)(C)C)C1CC1 |
72,705,387 | COC1CCC2(CC1)Cc1ccc(OCC3CC3)cc1C21N=C(C)C(N)=N1 |
87,158,945 | O=[N+]([O-])c1ccc2c(ccn2C(O)n2ccc3cc([N+](=O)[O-])ccc32)c1 |
67,290,111 | C[C@@H](NC(=O)c1cc2ccccc2s1)c1ccc(OCC(F)(F)F)cn1 |
19,081,670 | CCOC(=O)c1cn(C2CC2)c2cc(-c3cc(C4OCC(C)(C)CO4)ccc3OC)c(F)cc2c1=O |
163,949,374 | COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=NC(C)N=C(N)C1CCCCC1C(=O)O)C(C)C |
157,626,767 | N#C/C(N)=C(/N)C#N.NC(=NO)C(N)=NO |
90,391,122 | NC1NN(c2cc(Cl)c(Br)c(C(F)(F)F)c2)C(N)N1Cc1ccc(C(F)(F)F)cc1 |
161,828,757 | CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1ccc(-c2cccc(-c3ccccc3)c2)nc1.Cc1ccc2c(C)cc(-c3ccccc3)nc2c1.Cc1cccc(-c2cc3c(ccc4ccccc43)cn2)c1.[Ir].[Ir] |
16,060,801 | CCCCCCCN1C=CC(=O)CC1 |
129,362,705 | CCc1ccc2c(c1)[C@H](C=O)c1ccccc1CO2 |
162,711,307 | CS(=O)(=O)OC1c2ccccc2[Se]Cc2c1ccc(F)c2F |
164,004,096 | C[NH+]([O-])C1CCC(=O)CC1 |
58,407,909 | COC(=O)/C(C#N)=C(/NC1CCCCC1)SS |
23,550,017 | O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)C/C=C/c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1 |
170,422,163 | CCOc1ccc(C(=O)N2CCN(c3ccc(-c4cccnc4OCC)nc3CNCCCNC(=O)C[C@@H](O)C[C@@H](O)CCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)[C@H](CC)C2)c(C(F)(F)F)n1 |
190,273 | C=C(C)c1ccccc1.C=CC=C |
163,653,452 | CCn1c2ccccc2c2cc(N3c4ccccc4C(c4ccccc4)(n4c5ccccc5c5ccccc54)c4ccccc43)ccc21 |
9,320,713 | CCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)cc1 |
20,662,619 | [C-]#[N+]CCOC(=O)C1=C(CC)NC(OC)=NC1c1ccc2nonc2c1 |
20,243,845 | CCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCC)CCCCCCCCC |
20,350,745 | CCc1c(OC)ccc(C(CCl)c2ccc(OC)c(CC)c2CC)c1CC |
125,178,681 | Cc1cccc(N2CCN(C(=O)[C@H]3CCCN(c4cccc5c4C(=O)N([C@H](C)c4cccs4)C5=O)C3)CC2)c1C |
137,145,495 | ON=c1cc(-c2cc3ccccc3cn2)oc2c(Cl)cccc12 |
58,410,671 | CC[Si](CC)(CC)c1cc2c(ccc3c2ccc2c4ccc5oc([Si](CC)(CC)CC)cc5c4ccc32)o1 |
164,104,150 | CC(C)CC(=O)CC(C)C.CC(C)CC(=O)OC(C)C.CC(C)CCC(=O)C(C)C.CC(C)CCNS(=O)(=O)C(C)C.CC(C)CCOC(C)C.CC(C)CCS(=O)(=O)C(C)C.CC(C)CCS(=O)(=O)CC(C)C.CC(C)CNC(=O)C(C)C.CC(C)CNC(=O)NC(C)C.CC(C)CNC(=O)OC(C)C.CC(C)COC(=O)NC(C)C |
67,908,285 | CC1N[C@@H](C)COC1(O)c1cc(F)cc(F)c1 |
54,120,820 | Brc1cccc(CO[C@@H]2CCCN[C@@H]2c2ccccc2)c1 |
93,136,054 | COc1cccc(C(=O)N(Cc2c(C)nn(-c3ccccc3)c2Oc2cccc(C)c2)C[C@H]2CCCO2)c1 |
11,195,979 | CCCn1cncc1CSc1ccc(N)cc1 |
158,986,849 | C.CCOC(=O)Cc1ccc2nc(NC(=O)[C@H]3CC3(C)C)n(C3CCC3)c2c1F |
140,765,498 | FC(F)(F)c1cc(OC2CC3CCC(C2)N3)ncc1Cl |
67,238,740 | CC(C)(C)C[C@H](Oc1ccc(Cl)cc1-c1ccc(S(=O)(=O)c2ccc(F)cc2)cc1)C(=O)O |
161,987,715 | CCC/C=C(\C)CC/C=C(\C)CCC=C(C)C.CCCCC(C)CCCC(C)CCCC(C)C.CCCC[C@H](C)CCC[C@H](C)CCCC(C)C |
168,789,084 | c1ccc(-c2ccccc2-c2c(-c3ccccc3)cccc2N(c2ccc3ccccc3c2)c2cccc3oc4ccccc4c23)cc1 |
166,854,289 | CNC(=O)N1CCC[C@H](N)[C@@H]1COC1CCC(C(C)C)CC1 |
1,073,935 | CC(C)Cc1c(O)nc(SCC(=O)Nc2cccc(F)c2)[nH]c1=O |
125,572,465 | C=CCn1c(CCCCCCC)nnc1SCC(=O)NC(c1ccccc1)c1ccccc1 |
61,550,370 | CCN1CCNC(C)CC1 |
162,506,446 | CCC(O)COC(=O)c1ccc(C(=O)OCC(O)COC(=O)CC(=O)OC)cc1 |
17,335,019 | Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)cc1[N+](=O)[O-] |
139,731,693 | Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.c1ccc(C[n+]2ccc(C3c4ccccc4-c4ccccc43)cc2)cc1 |
163,735,843 | CCCCCCN(C(=O)O)c1c(Br)cc(Br)cc1I |
154,124,803 | CCCc1ncc(CN(C)c2ccccc2)c(N)n1 |
19,611,375 | Cc1sc(COc2cccc(C(=O)O)c2)nc1C(C)(C)C |
125,895,589 | Cc1ccc(C(=O)Oc2cccc(/C=N\NC(=O)c3cccc4ccccc34)c2)cc1 |
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